2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

C12H10F3NO2S — CID 62353693

IUPAC2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESC#CCNC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2S/c1-2-7-16-10(11(17)18)8-3-5-9(6-4-8)19-12(13,14)15/h1,3-6,10,16H,7H2,(H,17,18)
InChIKeyZLYLXNJIOSEVHG-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.65
Rot. Bonds5

About 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 62353693) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID62353693
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESC#CCNC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO2S/c1-2-7-16-10(11(17)18)8-3-5-9(6-4-8)19-12(13,14)15/h1,3-6,10,16H,7H2,(H,17,18)
InChIKeyZLYLXNJIOSEVHG-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355305
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 61002762
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353698
2-(3,4-dimethylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355300
methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 60796385
2-(3-methylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62352736
2-(prop-2-ynylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 79286741
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 154413095
2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84746684
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586

Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 62353693) is 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is C#CCNC(C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is ZLYLXNJIOSEVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c1-2-7-16-10(11(17)18)8-3-5-9(6-4-8)19-12(13,14)15/h1,3-6,10,16H,7H2,(H,17,18).
What are the key properties of 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 289.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 62353693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).